Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues

Dewi W. Lewis; A. Rabdel Ruiz-Salvador; Ariel Gómez; L. Marleny Rodriguez-Albelo; François-Xavier Coudert; Ben Slater; Anthony K. Cheetham; Caroline Mellot-Draznieks

doi:10.1039/B912997A

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CrystEngComm

Issue 11, 2009

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Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues

Dewi W. Lewis , A. Rabdel Ruiz-Salvador , Ariel Gómez , L. Marleny Rodriguez-Albelo , François-Xavier Coudert , Ben Slater , Anthony K. Cheetham and Caroline Mellot-Draznieks

CrystEngComm, 2009, 11, 2272-2276

DOI: 10.1039/B912997A
Received 01 Jul 2009, Accepted 03 Jul 2009
First published on the web 24 Jul 2009

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Abstract
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Compounds
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We use periodic DFT calculations to compute the total energy of known zeolitic imidazole frameworks (ZIFs) together with those of hypothetical porous ZIFs. We show that the total energy of ZIFs decreases with increasing density, in a similar fashion to the alumino-silicate zeolites, but with a more complex energy landscape. The computational evaluation of the stability of hypothetical ZIFs is useful in the search for viable synthesis targets. Our results suggest that a number of hitherto undiscovered nanoporous topologies should be amenable to synthesis (CAN, ATN) and that even the most open framework types might be obtained with appropriately substituted ligands.

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Supplementary Info

ABW model
CIF (6K)
ACO model
CIF (11K)
AFI model
CIF (28K)
AST model
CIF (13K)
ATN model
CIF (11K)
ATO model
CIF (15K)
CAN model
CIF (15K)
FAU model
CIF (55K)
FER model
CIF (22K)
LTL model
CIF (42K)
ZIF-1
CIF (11K)
ZIF-10
CIF (19K)
ZIF-2
CIF (19K)
ZIF-20
CIF (55K)
ZIF-3
CIF (19K)
ZIF-4
CIF (19K)
ZIF-6
CIF (11K)
ZIF-7
CIF (8K)
ZIF-8
CIF (8K)
ZIF-9
CIF (22K)
zni
CIF (19K)

Dewi W. Lewis
A. Rabdel Ruiz-Salvador
Ariel Gómez
L. Marleny Rodriguez-Albelo
François-Xavier Coudert
Ben Slater
Anthony K. Cheetham
Caroline Mellot-Draznieks

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Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues

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